2-bromo-4-(1-cyclopentyltetrazol-5-yl)sulfanylbenzoic acid

C13H13BrN4O2S — CID 107282642

IUPAC2-bromo-4-(1-cyclopentyltetrazol-5-yl)sulfanylbenzoic acid
SMILESO=C(O)c1ccc(Sc2nnnn2C2CCCC2)cc1Br
InChIInChI=1S/C13H13BrN4O2S/c14-11-7-9(5-6-10(11)12(19)20)21-13-15-16-17-18(13)8-3-1-2-4-8/h5-8H,1-4H2,(H,19,20)
InChIKeyLESQDPYHKIYKTJ-UHFFFAOYSA-N
MW369.24 g/mol
LogP3.40
Rot. Bonds4

About 2-bromo-4-(1-cyclopentyltetrazol-5-yl)sulfanylbenzoic acid

2-bromo-4-(1-cyclopentyltetrazol-5-yl)sulfanylbenzoic acid (PubChem CID 107282642) has the molecular formula C13H13BrN4O2S and a molecular weight of 369.24 g/mol. Its IUPAC name is 2-bromo-4-(1-cyclopentyltetrazol-5-yl)sulfanylbenzoic acid.

Molecular Properties

Compound Name2-bromo-4-(1-cyclopentyltetrazol-5-yl)sulfanylbenzoic acid
PubChem CID107282642
Molecular FormulaC13H13BrN4O2S
Molecular Weight369.24 g/mol
Exact Mass367.99
IUPAC Name2-bromo-4-(1-cyclopentyltetrazol-5-yl)sulfanylbenzoic acid
SMILESO=C(O)c1ccc(Sc2nnnn2C2CCCC2)cc1Br
InChIInChI=1S/C13H13BrN4O2S/c14-11-7-9(5-6-10(11)12(19)20)21-13-15-16-17-18(13)8-3-1-2-4-8/h5-8H,1-4H2,(H,19,20)
InChIKeyLESQDPYHKIYKTJ-UHFFFAOYSA-N
XLogP3.40
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.24
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(1-cyclopentyltetrazol-5-yl)sulfanylbenzoic acid?
The IUPAC name of 2-bromo-4-(1-cyclopentyltetrazol-5-yl)sulfanylbenzoic acid (CID 107282642) is 2-bromo-4-(1-cyclopentyltetrazol-5-yl)sulfanylbenzoic acid.
What is the SMILES notation for 2-bromo-4-(1-cyclopentyltetrazol-5-yl)sulfanylbenzoic acid?
The canonical SMILES for 2-bromo-4-(1-cyclopentyltetrazol-5-yl)sulfanylbenzoic acid is O=C(O)c1ccc(Sc2nnnn2C2CCCC2)cc1Br.
What is the InChIKey of 2-bromo-4-(1-cyclopentyltetrazol-5-yl)sulfanylbenzoic acid?
The InChIKey is LESQDPYHKIYKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4O2S/c14-11-7-9(5-6-10(11)12(19)20)21-13-15-16-17-18(13)8-3-1-2-4-8/h5-8H,1-4H2,(H,19,20).
What are the key properties of 2-bromo-4-(1-cyclopentyltetrazol-5-yl)sulfanylbenzoic acid?
2-bromo-4-(1-cyclopentyltetrazol-5-yl)sulfanylbenzoic acid has a molecular weight of 369.24 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(1-cyclopentyltetrazol-5-yl)sulfanylbenzoic acid is sourced from PubChem (CID 107282642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).